CHOLIC ACID

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A05AA03
UNII G1JO7801AE
EPA CompTox DTXSID6040660

Structure

InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Smiles C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40O5
Molecular Weight 408.58
AlogP 3.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 97.99
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 20.2-99.52
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 75.03-99.52
Homo sapiens
- - - - 6-41.6
Plasmodium falciparum 3D7
- - - - 56-83
Trypanosoma brucei brucei
- - - - 20-24

Related Entries

Cross References

Resources Reference
ChEBI 16359
ChEMBL CHEMBL205596
DrugBank DB02659
DrugCentral 3096
FDA SRS G1JO7801AE
Human Metabolome Database HMDB0000505
Guide to Pharmacology 609
KEGG C00695
PDB CHD
PharmGKB PA166160055
PubChem 221493
SureChEMBL SCHEMBL27461
ZINC ZINC000006858022
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